N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

C16H21Cl3N2O2 — CID 90485938

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCCOc1c(CNCc2cccnc2)cc(Cl)cc1OC.Cl.Cl
InChIInChI=1S/C16H19ClN2O2.2ClH/c1-3-21-16-13(7-14(17)8-15(16)20-2)11-19-10-12-5-4-6-18-9-12;;/h4-9,19H,3,10-11H2,1-2H3;2*1H
InChIKeyVFZMJDHUVYTWMA-UHFFFAOYSA-N
MW379.72 g/mol
LogP4.28
Rot. Bonds7

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (PubChem CID 90485938) has the molecular formula C16H21Cl3N2O2 and a molecular weight of 379.72 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
PubChem CID90485938
Molecular FormulaC16H21Cl3N2O2
Molecular Weight379.72 g/mol
Exact Mass378.07
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCCOc1c(CNCc2cccnc2)cc(Cl)cc1OC.Cl.Cl
InChIInChI=1S/C16H19ClN2O2.2ClH/c1-3-21-16-13(7-14(17)8-15(16)20-2)11-19-10-12-5-4-6-18-9-12;;/h4-9,19H,3,10-11H2,1-2H3;2*1H
InChIKeyVFZMJDHUVYTWMA-UHFFFAOYSA-N
XLogP4.28
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-chloro-3-methoxy-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 104664670
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997335
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17157325
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54855342
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 1017197
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;dihydrochloride
CID 163328823
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948
4-chloro-2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 104646102

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (CID 90485938) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is CCOc1c(CNCc2cccnc2)cc(Cl)cc1OC.Cl.Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The InChIKey is VFZMJDHUVYTWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2.2ClH/c1-3-21-16-13(7-14(17)8-15(16)20-2)11-19-10-12-5-4-6-18-9-12;;/h4-9,19H,3,10-11H2,1-2H3;2*1H.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride has a molecular weight of 379.72 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is sourced from PubChem (CID 90485938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).